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Information card for entry 1503750
Preview
| Coordinates | 1503750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H28 N4 O3 |
|---|---|
| Calculated formula | C25 H28 N4 O3 |
| SMILES | c1([O-])ccc(cc1[C@H]1c2n(c(c[n+]2C(C)C)c2ccccc2)[C@H]2[C@@H](CCCC2)N1)N(=O)=O |
| Title of publication | Addition of N-heterocyclic carbenes to imines: phenoxide assisted deprotonation of an imidazolium moiety and generation of breslow intermediates derived from imines. |
| Authors of publication | Simonovic, Stevan; Frison, Jean-Cédric; Koyuncu, Hasan; Whitwood, Adrian C.; Douthwaite, Richard E. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 245 - 247 |
| a | 9.53356 ± 0.00012 Å |
| b | 8.72657 ± 0.0001 Å |
| c | 13.20228 ± 0.00016 Å |
| α | 90° |
| β | 91.5371 ± 0.0011° |
| γ | 90° |
| Cell volume | 1097.97 ± 0.02 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.032 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503750.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503750.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503750.cif |
| 39044 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503749, 1503750, 1503751 via cif-deposit CGI script. |
1503750.cif |
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Users of the data should acknowledge the original authors of the
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